N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide

C29H27FN4O2 — CID 154598142

IUPACN-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCc1cccc([C@@H]2[C@@H](NC(=O)C3CC3)[C@H](C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C29H27FN4O2/c1-17-4-3-5-20(14-17)27-26(32-28(35)19-6-7-19)18(2)29(36)33(27)24-12-13-25-21(15-24)16-31-34(25)23-10-8-22(30)9-11-23/h3-5,8-16,18-19,26-27H,6-7H2,1-2H3,(H,32,35)/t18-,26-,27+/m0/s1
InChIKeyFRSXMSKIEDDTBK-RHLLTPQKSA-N
MW482.56 g/mol
LogP5.09
Rot. Bonds5

About N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide

N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 154598142) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID154598142
Molecular FormulaC29H27FN4O2
Molecular Weight482.56 g/mol
Exact Mass482.21
IUPAC NameN-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCc1cccc([C@@H]2[C@@H](NC(=O)C3CC3)[C@H](C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C29H27FN4O2/c1-17-4-3-5-20(14-17)27-26(32-28(35)19-6-7-19)18(2)29(36)33(27)24-12-13-25-21(15-24)16-31-34(25)23-10-8-22(30)9-11-23/h3-5,8-16,18-19,26-27H,6-7H2,1-2H3,(H,32,35)/t18-,26-,27+/m0/s1
InChIKeyFRSXMSKIEDDTBK-RHLLTPQKSA-N
XLogP5.09
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide (CID 154598142) is N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide is Cc1cccc([C@@H]2[C@@H](NC(=O)C3CC3)[C@H](C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1.
What is the InChIKey of N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is FRSXMSKIEDDTBK-RHLLTPQKSA-N. The full InChI is InChI=1S/C29H27FN4O2/c1-17-4-3-5-20(14-17)27-26(32-28(35)19-6-7-19)18(2)29(36)33(27)24-12-13-25-21(15-24)16-31-34(25)23-10-8-22(30)9-11-23/h3-5,8-16,18-19,26-27H,6-7H2,1-2H3,(H,32,35)/t18-,26-,27+/m0/s1.
What are the key properties of N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 482.56 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 154598142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).